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Molecule
Tetrahydro-4-Methylene-2H-Pyran
CAS: 36838-71-8 · C6H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36838-71-8
- Molecular Formula
- C6H10O
- Molecular Mass
- 98.15 g/mol
Identifiers
CAS Registry Number
36838-71-8
SMILES
C=C1CCOCC1
InChI Key
NSELYKZLLNWRED-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-6-2-4-7-5-3-6/h1-5H2
Names and Synonyms
- Tetrahydro-4-Methylene-2H-Pyran Common Name
- 2H-Pyran, tetrahydro-4-methylene- Synonym
- Pyran, tetrahydro-4-methylene- Synonym
- Tetrahydro-4-methylene-2H-pyran Synonym
- 4-Methylenetetrahydropyran Synonym
- Tetrahydro-4-methylenepyran Synonym
- 4-Methylenetetrahydro-2H-pyran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.145 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.901 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 109 °C | CAS Common Chemistry |
| Canonical SMILES | O1CCC(=C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-6-2-4-7-5-3-6/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NSELYKZLLNWRED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydro-4-methylene-2H-pyran | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.353 | RDKit |
| Molar Refractivity | 29.192999999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 98.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 98.15 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
